7-(benzylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine

C16H17NO3S — CID 61301855

IUPAC7-(benzylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESNc1cc2c(cc1CS(=O)Cc1ccccc1)OCCO2
InChIInChI=1S/C16H17NO3S/c17-14-9-16-15(19-6-7-20-16)8-13(14)11-21(18)10-12-4-2-1-3-5-12/h1-5,8-9H,6-7,10-11,17H2
InChIKeyLALFGMMENZZTAN-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.49
Rot. Bonds4

About 7-(benzylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine

7-(benzylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 61301855) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 7-(benzylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound Name7-(benzylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID61301855
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name7-(benzylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESNc1cc2c(cc1CS(=O)Cc1ccccc1)OCCO2
InChIInChI=1S/C16H17NO3S/c17-14-9-16-15(19-6-7-20-16)8-13(14)11-21(18)10-12-4-2-1-3-5-12/h1-5,8-9H,6-7,10-11,17H2
InChIKeyLALFGMMENZZTAN-UHFFFAOYSA-N
XLogP2.49
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 7-(benzylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(benzylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of 7-(benzylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine (CID 61301855) is 7-(benzylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for 7-(benzylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for 7-(benzylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine is Nc1cc2c(cc1CS(=O)Cc1ccccc1)OCCO2.
What is the InChIKey of 7-(benzylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is LALFGMMENZZTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c17-14-9-16-15(19-6-7-20-16)8-13(14)11-21(18)10-12-4-2-1-3-5-12/h1-5,8-9H,6-7,10-11,17H2.
What are the key properties of 7-(benzylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
7-(benzylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 303.38 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 61301855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).